TY  - JOUR
ID  - pittir16083
UR  - http://d-scholarship-dev.library.pitt.edu/16083/
IS  - 32
A1  - Schofield, DP
A1  - Jordan, KD
Y1  - 2007/08/16/
N2  - As a step toward a first principles characterization of the optical properties of chlorine hydrate, we have calculated the electronic absorption spectrum of a chlorine molecule trapped in dodecahedral (H2O) 20 and hexakaidodecahedral (H2O)24 cages. For comparison, spectra were also calculated for an isolated Cl2 molecule as well as for selected Cl2(H2O)n, n ? 8, clusters cut out of the Cl2(H2O)2O cluster, allowing us to follow the evolution of the low-lying excited states with increasing number of surrounding water molecules. Although encapsulation of a chlorine molecule within the water cages has relatively little effect on its low-lying valence transitions, it does result in a large number of solvent-to-solute charge-transfer transitions at energies starting near 48 000 cm-1. © 2007 American Chemical Society.
JF  - Journal of Physical Chemistry A
VL  - 111
SN  - 1089-5639
TI  - Theoretical investigation of the electronically excited states of chlorine hydrate
SP  - 7690 
AV  - public
EP  -  7694
ER  -